Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

作者：Zen Andrea^*; Luo Ye; Mazzola Guglielmo; Guidoni Leonardo; Sorella Sandro

来源：Journal of Chemical Physics, 2015, 142(14): 144111.

DOI：10.1063/1.4917171

Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems.

• 出版日期2015-4-14